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1-(4-Bromophenyl)-1-(4-nitrobenzoyl)thiourea  [cached]
Sohail Saeed,Naghmana Rashid,Arifa Tahir,Peter G. Jones
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536809025884
Abstract: The title compound, C14H10BrN3O3S, crystallizes as two concomitant polymorphs that differ in colour (one yellow and one colourless). Only the structure of the colourless form could be determined. The molecule exists in the thioamide form with an intramolecular N—H...O=C hydrogen bond across the thiourea system. Molecules are linked into layers parallel to (120) by Br...Onitro contacts [3.103 (1) ], classical hydrogen bonds from the other NH function to the S atom and Nnitro...O=C contacts. The layers are linked by weak C—H...Onitro hydrogen bonds to produce the observed three-dimensional network.
1-Benzoyl-3-(4-chlorophenyl)thiourea dichloromethane hemisolvate  [cached]
N. Selvakumaran,M. Mary Sheeba,R. Karvembu,Seik Weng Ng
Acta Crystallographica Section E , 2012, DOI: 10.1107/s1600536812045588
Abstract: In the title hemisolvate, C14H11ClN2OS·0.5CH2Cl2, an anti disposition is found for the thione and ketone atoms, as well as the N—H H atoms; the dichloromethane C atom lies on a twofold axis. The central chromophore (including the two adjacent ipso C atoms) is planar (r.m.s. deviation = 0.021 ) owing to the presence of an intramolecular N—H...O hydrogen bond, which closes an S(6) loop. Significant twists are evident in the molecule, the dihedral angles between the central moiety and the phenyl and benzene rings being 29.52 (7) and 40.02 (7)°, respectively. In the crystal, eight-membered {...HNC= S}2 synthons with twofold symmetry form via N—H...S hydrogen bonds. The dimers are connected into a supramolecular chain along [111] by C—H...O interactions. The chains stack along the c axis, forming columns which define channels in which the occluded dichloromethane molecules reside.
Poly[[μ-aqua-aqua[μ4-ethyl (dichloromethylene)diphosphonato]sesquicalcium(II)] acetone hemisolvate 4.5-hydrate]
Jonna Jokiniemi,Sirpa Peräniemi,Jouko Vepsäläinen,Markku Ahlgrén
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536809010150
Abstract: The title compound, {[Ca1.5(C3H5Cl2O6P2)(H2O)2]·0.5CH3COCH3·4.5H2O}n, has a two-dimensional polymeric structure. The asymmetric unit contains two crystallographically independent Ca2+ cations connected by a chelating and bridging ethyl (dichloromethylene)diphosphonate(3 ) ligand and an aqua ligand. One of the Ca atoms, lying on a centre of symmetry, has a slightly distorted octahedral geometry, while the other Ca atom is seven-coordinated in a distorted monocapped trigonal-prismatic geometry. The polymeric layers are further connected by extensive O—H...O hydrogen bonding into a three-dimensional supramolecular network. The acetone solvent molecule and one uncoordinated water molecule are located on twofold rotation axes.
Carbonyl[4-(2,6-dimethylphenylamino)pent-3-en-2-onato-κ2N,O](triphenylphosphine-κP)rhodium(I) acetone hemisolvate
Gertruida J. S. Venter,Gideon Steyl,Andreas Roodt
Acta Crystallographica Section E , 2009, DOI: 10.1107/s160053680904817x
Abstract: In the title compound, [Rh(C13H16NO)(C18H15P)(CO)]·0.5C3H6O, the Rh atom exhibits a square-planar coordination geometry, being coordinated by the N and O atoms of the bidentate β-diketonato ligand, a P atom from the triphenylphosphine unit and a C atom from the carbonyl group. The asymmetric unit also contains a disordered half-molecule, lying about an inversion center, of the acetone solvate. Intermolecular C—H...O hydrogen bonds are observed between a C—H group of the triphenylphosphine unit and a carbonyl O atom and between the methyl group of the enaminoketonato backbone and the solvent O atom. In addition, an intramolecular interaction is observed between a C—H group of the triphenylphosphine unit and the O atom of the enaminoketonato ligand.
Tetrakis{2,4-bis[(1-oxo-2-pyridyl)sulfanylmethyl]mesitylene} acetone hemisolvate 11.5-hydrate  [cached]
B. Ravindran Durai Nayagam,Samuel Robinson Jebas,P. Selvarathy Grace,Dieter Schollmeyer
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536808040233
Abstract: In the crystal structure of the title compound, 4C21H22N2O2S2·0.5C3H6O·11.5H2O, there are four crystallographically independent molecules (A, B, C, D) with similar geometries, 11 water molecules and a solvent acetone molecule which is disordered with a water molecule with occupancy factors of 0.5:0.5. The dihedral angles formed by the mesitylene ring with the two pyridyl rings are 82.07 (3) and 78.39 (3)° in molecule A, 86.20 (3) and 82.29 (3)° in molecule B, 81.05 (3) and 76.0 (4)° in molecule C, 86.0 (3) and 80.9 (3)° in moleule D. The two pyridyl rings form dihedral angles of 41.17 (4), 64.01 (3), 81.9 (3) and 82.25 (3)° in molecules A, B, C and D, respectively. The crystal structure is stabilized by intermolecular O—H...O hydrogen bonds and possible weak C—H...π interactions. Some short intramolecular S...O contacts are apparent [2.684 (4)–2.702 (4) ].
Liang Xian
Acta Crystallographica Section E , 2008, DOI: 10.1107/s1600536808029425
Abstract: Two molecules of the title compound, C15H13N3O3S, are linked by an intermolecular N—H...S hydrogen bond. There is also an intramolecular N—H...O hydrogen bond, forming a six-membered ring. The steric restriction of the m-methyl and p-nitro groups, as well as the intramolecular hydrogen bond, are the main factors influencing the molecular conformation.
Sohail Saeed,Naghmana Rashid,Wing-Tak Wong
Acta Crystallographica Section E , 2010, DOI: 10.1107/s1600536810012249
Abstract: In the title compound, C14H17N3O3S, the nitro group is twisted slightly by 2.6 (3)° from the benzene ring plane and the thioureido group makes a dihedral angle of 52.06 (4)° with the benzene ring. The cyclohexyl ring displays a chair conformation. An intramolecular N—H...O interaction is present. In the crystal, intermolecular N—H...S hydrogen bonds link the molecules into centrosymmetric dimers. π–π interactions between inversion-related benzene rings (centroid–centroid distance = 4.044 ) and C—H...π interactions (H...centroid distance = 3.116 ) between one methylene cyclohexyl H atom and the benzene ring are also present.
catena-Poly[[[bis(thiourea-κS)copper(I)]-μ-thiourea-κ2S:S] iodide acetonitrile hemisolvate]  [cached]
Li Jia,Ling-Qian Kong,Da-Cheng Li
Acta Crystallographica Section E , 2008, DOI: 10.1107/s1600536808007265
Abstract: The title complex, {[Cu(CH4N2S)3]I·0.5CH3CN}n, was formed by the reaction of CuI and thiourea in acetonitrile. There are two independent CuI ions in the asymmetric unit which are coordinated by two terminal and two bridging thiourea ligands to form a one-dimensional helical chain structure progagating in the a-axis direction. Each CuI ion is in a distorted tetrahedral coordination environment. The crystal structure is stabilized by weak N—H...S and N—H...I hydrogen bonds.
Sohail Saeed,Naghmana Rashid,Rizwan Hussain,Peter G. Jones
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536809030803
Abstract: The molecule of the title compound, C15H10N4O3S2, is almost planar (r.m.s. deviation = 0.1 for all non-H atoms). An intramolecular N—H...O=C hydrogen bond is observed. In the crystal, molecules are connected into layers parallel to (10overline{1}) by a classical intermolecular hydrogen bond from the second NH group to a nitro O atom and by three weak hydrogen bonds of the C—H...X type (X = O or Sthione).
Tris[μ-1,2-bis(diphenylphosphino)ethane]-1:2κ2P:P′;1:3κ2P:P′;2:3κ2P:P′-di-μ-bromido-1:2κ4Br:Br-bromido-3κBr-tricopper(I) acetone hemisolvate  [cached]
Wen-Juan Shi
Acta Crystallographica Section E , 2008, DOI: 10.1107/s1600536808032789
Abstract: In the crystal structure of the title compound, [Cu3Br3(C26H24P2)3]·0.5CH3COCH3, two of the Cu centers are bridged by two bromide anions forming a Cu(μ-Br)2Cu core, which is further bridged by a 1,2-bis(diphenylphosphino)ethane (dppe) ligand. The third Cu center is terminally bound to another bromide ligand and is connected to the other two Cu atoms by bridging dppe ligands, forming a triangular cluster unit. The acetone solvent molecule exhibits twofold disorder about an inversion centre at (1over2, 1, 0). The crystal structure is stabilized by intermolecular C—H...Br hydrogen bonds.
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